Showing results (51-60 of 265) with videos related to
Sort By:
Pageof 27
Nature Communications|August 25, 2024
Exhaustive local chemical space exploration using a transformer modelAlessandro Tibo, Jiazhen He, Jon Paul Janet, et al.Briefings in Bioinformatics|July 26, 2022
Implications of topological imbalance for representation learning on biomedical knowledge graphsStephen Bonner, Ufuk Kirik, Ola Engkvist, et al.Journal of Cheminformatics|March 5, 2025
Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity modelsHannah Rosa Friesacher, Ola Engkvist, Lewis Mervin, et al.Journal of Chemical Theory and Computation|April 20, 2026
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy CalculationsMathias Hilfiker, Leonardo Medrano Sandonas, Alexandre Tkatchenko, et al.Journal of Cheminformatics|March 21, 2017
ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomicsJiangming Sun, Nina Jeliazkova, Vladimir Chupakin, et al.Chemical Science|June 24, 2021
Retrosynthetic accessibility score (RAscore) - rapid machine learned synthesizability classification from AI driven retrosynthetic planningAmol Thakkar, Veronika Chadimová, Esben Jannik Bjerrum, et al.Chemical Science|February 29, 2020
Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domainAmol Thakkar, Thierry Kogej, Jean-Louis Reymond, et al.Angewandte Chemie (International Ed. in English)|January 29, 2014
Heart regeneration: opportunities and challenges for drug discovery with novel chemical and therapeutic methods or agentsAlleyn T Plowright, Ola Engkvist, Adrian Gill, et al.Journal of Medicinal Chemistry|January 4, 2013
Systematic exploration of dual-acting modulators from a combined medicinal chemistry and biology perspectiveAurelie Bornot, Udo Bauer, Alastair Brown, et al.Journal of Medicinal Chemistry|May 1, 2020
"Ring Breaker": Neural Network Driven Synthesis Prediction of the Ring System Chemical SpaceAmol Thakkar, Nidhal Selmi, Jean-Louis Reymond, et al.Pageof 27